UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(3-methoxyphenoxy)phenyl]-3-(1-methyl-4-piperidyl)urea 1-[4-(3-methoxyphenoxy)phenyl]-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 7.56 -45.46 3 6 1 64 356.446 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(4-cyanophenoxy)phenyl]-3-(1-methyl-4-piperidyl)urea 1-[4-(4-cyanophenoxy)phenyl]-3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 8.74 -45.95 3 6 1 79 351.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-phenoxyphenyl)-3-(1-propanoyl-4-piperidyl)urea 1-(4-phenoxyphenyl)-3-(1-propano…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-2-E Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 3.5 0.44 Binding ≤ 1μM
HYES_MOUSE P34914 Epoxide Hydratase, Mouse 0.4 0.49 Binding ≤ 1μM
HYES_MOUSE P34914 Epoxide Hydratase, Mouse 0.4 0.49 Binding ≤ 10μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 3.5 0.44 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.82 8.11 -17.31 2 6 0 71 367.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-methyl-4-piperidyl)-3-[4-phenoxy-2-(trifluoromethyl)phenyl]urea 1-(1-methyl-4-piperidyl)-3-[4-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 9.56 -41.71 3 5 1 55 394.417 5 ↓

Parameters Provided:

ring.id = 160828
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 160828 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=160828&filter.purchasability=annotated

Embed Link to Results